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SIAL-ZINC04507558

 MMsINC code: MMs03916203
Type: Ionized
Formula: C13H25N4O4+
SMILES:   O=C(NC(CC(C)C)C(=O)NCC(=O)NO)C1[NH2+]CCC1
InChI:   InChI=1/C13H24N4O4/c1-8(2)6-10(12(19)15-7-11(18)17-21)16-13(20)9-4-3-5-14-9/h8-10,14,21H,3-7H2,1-2H3,(H,15,19)(H,16,20)(H,17,18)/p+1/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=56.8262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.367 g/mol  logS: -1.87198  SlogP: -2.1353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842047  Sterimol/B1: 2.25912  Sterimol/B2: 3.0658  Sterimol/B3: 3.96948
  Sterimol/B4: 8.29643  Sterimol/L: 16.8241 
 
 Surface and Volume Properties
  Accessible surface: 564.157  Positive charged surface: 406.216  Negative charged surface: 157.941  Volume: 291
  Hydrophobic surface: 297.451  Hydrophilic surface: 266.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs03916202
SIAL-ZINC04507558